All results were obtained with the def2-TZVPP and def2-QZVP basis sets and extrapolated to the CBS limit.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
HF | HF-D3 | HF-D3(BJ) | ||||
---|---|---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -21.57 | -6.3675 | -21.12 | -5.9167 | -21.65 | -6.4517 |
2 | -1.08 | -2.9765 | -0.50 | -2.3991 | 0.44 | -1.4581 |
3 | 7.03 | 0.2314 | 7.43 | 0.6311 | 7.61 | 0.8058 |
4 | 0.94 | -6.0628 | 2.02 | -4.9792 | 1.69 | -5.3084 |
5 | 0.86 | 0.7573 | 1.58 | 1.4765 | 1.24 | 1.1355 |
6 | 2.07 | 0.6698 | 2.74 | 1.3400 | 2.46 | 1.0594 |
7 | -1.40 | 1.8037 | -0.84 | 2.3559 | -0.93 | 2.2651 |
8 | -0.40 | 0.8973 | 0.07 | 1.3682 | -0.13 | 1.1704 |
9 | -1.02 | 0.7826 | -0.56 | 1.2408 | -0.83 | 0.9731 |
10 | -19.25 | -1.7519 | -18.92 | -1.4186 | -19.33 | -1.8298 |
11 | -11.54 | -1.5408 | -11.18 | -1.1817 | -11.56 | -1.5591 |
12 | -8.85 | -0.2465 | -8.63 | -0.0302 | -8.76 | -0.1592 |
13 | -5.18 | 1.1249 | -4.75 | 1.5452 | -5.06 | 1.2362 |
14 | -4.94 | 1.3573 | -4.52 | 1.7839 | -4.87 | 1.4324 |
15 | -5.32 | 1.2794 | -4.85 | 1.7489 | -5.22 | 1.3783 |
16 | -5.38 | 1.0245 | -4.92 | 1.4811 | -5.25 | 1.1524 |
17 | -2.20 | 0.7954 | -1.65 | 1.3452 | -1.82 | 1.1776 |
18 | -1.61 | 2.2895 | -1.45 | 2.4474 | -1.64 | 2.2580 |
19 | -8.35 | 3.6523 | -8.04 | 3.9565 | -8.35 | 3.6463 |
20 | 5.24 | 0.5363 | 5.61 | 0.9056 | 5.36 | 0.6638 |
21 | -8.35 | 4.2474 | -7.88 | 4.7174 | -8.09 | 4.5077 |
22 | -6.57 | 4.5251 | -6.26 | 4.8421 | -6.62 | 4.4772 |
23 | -3.88 | 4.7236 | -3.45 | 5.1512 | -3.67 | 4.9324 |
24 | -8.16 | 4.6365 | -7.45 | 5.3509 | -7.56 | 5.2429 |
25 | -0.88 | 2.4226 | -0.35 | 2.9524 | -0.97 | 2.3348 |
26 | -1.31 | 2.5877 | -0.85 | 3.0509 | -1.20 | 2.6985 |
27 | -1.51 | 1.1945 | -1.15 | 1.5522 | -0.86 | 1.8358 |
28 | -2.81 | 3.0871 | -2.35 | 3.5543 | -2.85 | 3.0525 |
29 | -2.80 | 3.3979 | -2.17 | 4.0296 | -2.77 | 3.4278 |
30 | -2.88 | 1.3172 | -2.68 | 1.5171 | -2.76 | 1.4428 |
31 | 0.85 | 0.1456 | 1.03 | 0.3315 | 1.35 | 0.6472 |
32 | -6.68 | 4.1163 | -6.38 | 4.4195 | -6.75 | 4.0451 |
33 | -4.51 | 3.8854 | -4.14 | 4.2555 | -4.52 | 3.8787 |
34 | 3.45 | 0.7547 | 3.75 | 1.0457 | 3.62 | 0.9238 |
35 | -5.88 | 3.5245 | -5.65 | 3.7498 | -5.92 | 3.4847 |
36 | 1.29 | 1.2928 | 1.91 | 1.9146 | 1.64 | 1.6369 |
37 | -1.59 | 1.3142 | -1.03 | 1.8741 | -1.08 | 1.8184 |
38 | -18.27 | 4.2329 | -17.75 | 4.7451 | -18.15 | 4.3480 |
39 | -17.51 | 6.5918 | -16.79 | 7.3103 | -17.38 | 6.7210 |
40 | -18.41 | 6.9876 | -17.66 | 7.7422 | -18.30 | 7.0957 |
41 | -12.92 | 0.1817 | -12.70 | 0.3960 | -12.89 | 0.2071 |
42 | -5.03 | 1.3740 | -3.63 | 2.7692 | -3.91 | 2.4905 |
43 | -1.74 | 0.5561 | -0.95 | 1.3488 | -1.16 | 1.1419 |
MD | 1.52 | 2.01 | 1.77 | |||
MAD | 2.40 | 2.75 | 2.55 | |||
RMSD | 3.06 | 3.33 | 3.12 |